1KE3
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1NYM
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![BU of 1nym by Molmil](/molmil-images/mine/1nym) | Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (CXB) | Descriptor: | Beta-lactamase TEM, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K. | Deposit date: | 2003-02-12 | Release date: | 2003-08-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Recognition and resistance in TEM beta-lactamase Biochemistry, 42, 2003
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1NYY
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![BU of 1nyy by Molmil](/molmil-images/mine/1nyy) | Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (105) | Descriptor: | Beta-lactamase TEM, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID | Authors: | Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K. | Deposit date: | 2003-02-14 | Release date: | 2003-08-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Recognition and resistance in TEM beta-lactamase Biochemistry, 42, 2003
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1NY0
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![BU of 1ny0 by Molmil](/molmil-images/mine/1ny0) | Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (NBF) | Descriptor: | Beta-lactamase TEM, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K. | Deposit date: | 2003-02-11 | Release date: | 2003-08-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Recognition and Resistance in TEM beta-lactamase Biochemistry, 42, 2003
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2OTY
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![BU of 2oty by Molmil](/molmil-images/mine/2oty) | 1,2-dichlorobenzene in complex with T4 Lysozyme L99A | Descriptor: | 1,2-DICHLOROBENZENE, BETA-MERCAPTOETHANOL, Lysozyme, ... | Authors: | Graves, A.P, Shoichet, B.K. | Deposit date: | 2007-02-09 | Release date: | 2007-08-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Predicting absolute ligand binding free energies to a simple model site. J.Mol.Biol., 371, 2007
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2OU0
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2OFJ
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![BU of 2ofj by Molmil](/molmil-images/mine/2ofj) | Crystal structure of the E190A mutant of o-succinylbenzoate synthase from Escherichia coli | Descriptor: | O-succinylbenzoate synthase | Authors: | Nagatani, R.A, Gonzalez, A, Shoichet, B.K, Brinen, L.S, Babbitt, P.C. | Deposit date: | 2007-01-03 | Release date: | 2007-06-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Stability for Function Trade-Offs in the Enolase Superfamily "Catalytic Module". Biochemistry, 46, 2007
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2RB2
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2RBV
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![BU of 2rbv by Molmil](/molmil-images/mine/2rbv) | Cytochrome C Peroxidase in complex with (1-methyl-1h-pyrrol-2-yl)-methylamine | Descriptor: | 1-(1-methyl-1H-pyrrol-2-yl)methanamine, Cytochrome C Peroxidase, PHOSPHATE ION, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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2P9V
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![BU of 2p9v by Molmil](/molmil-images/mine/2p9v) | Structure of AmpC beta-lactamase with cross-linked active site after exposure to small molecule inhibitor | Descriptor: | Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Wyrembak, P.N, Pelto, R.B, Shoichet, B.K, Pratt, R.F. | Deposit date: | 2007-03-26 | Release date: | 2007-08-14 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | O-Aryloxycarbonyl Hydroxamates: New beta-Lactamase Inhibitors That Cross-Link the Active Site. J.Am.Chem.Soc., 129, 2007
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2PU2
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![BU of 2pu2 by Molmil](/molmil-images/mine/2pu2) | AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-05-08 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
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2RBO
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2RC1
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![BU of 2rc1 by Molmil](/molmil-images/mine/2rc1) | Cytochrome C Peroxidase W191G in complex with 2,4,5-trimethyl-3-oxazoline | Descriptor: | (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine, Cytochrome C Peroxidase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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2R9X
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![BU of 2r9x by Molmil](/molmil-images/mine/2r9x) | AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
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2R9W
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![BU of 2r9w by Molmil](/molmil-images/mine/2r9w) | AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
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2RAY
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2RBU
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2RB1
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2RBT
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![BU of 2rbt by Molmil](/molmil-images/mine/2rbt) | n-methylbenzylamine in complex with Cytochrome C Peroxidase W191G | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cytochrome C Peroxidase, N-methyl-1-phenylmethanamine, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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2RC0
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![BU of 2rc0 by Molmil](/molmil-images/mine/2rc0) | Cytochrome C Peroxidase W191G in complex with 2-imino-4-methylpiperdine | Descriptor: | (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine, Cytochrome C Peroxidase, PHOSPHATE ION, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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2RBW
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![BU of 2rbw by Molmil](/molmil-images/mine/2rbw) | Cytochrome C Peroxidase W191G in complex with 1,2-dimethyl-1h-pyridin-5-amine | Descriptor: | 5-amino-1,2-dimethylpyridinium, Cytochrome C Peroxidase, PHOSPHATE ION, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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2RBX
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![BU of 2rbx by Molmil](/molmil-images/mine/2rbx) | Cytochrome C Peroxidase W191G in complex with pyrimidine-2,4,6-triamine. | Descriptor: | Cytochrome C Peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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2P74
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2OTZ
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2RBN
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